CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107190_p0 (7647)

Formula C₁₈H₃₉N₅O

MW 341.54

InChIKey QRXYOLQBNNYWCJ-OYSUDCQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.8962

PSA 119.52

MR 103.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.64864

PM7_Total_Energy_ev -3965.38538

PM7_Electronic_Energy_ev -33829.76927

PM7_Dipole_Debye 6.6181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 1.399

PM7_COSMO_Area_square_ang 419.68

PM7_COSMO_Volue_cubic_ang 484.34

PM7_Electron_Affinity_ev -1.399

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 10.332

PM7_Global_Hardness_ev 5.166

PM7_Global_Softness_ev 0.19357336430507163

PM7_Chemical_Potential_ev -3.767

PM7_Electronigativity_ev 3.767

PM7_Back_Donation_Energy_ev -1.2915

PM7_Electrophilicity_ev 1.3734309910956253

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-5-guanidino-pentanamide

SMILES C(=O)(C(CCCN=C(N)N)N)NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)N

InChI 1/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/f/h22H,20-21H2

InChI_3D 1S/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/t16-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,22,20,21,23,19,24/E:(20,21)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;d2s16;s2;s2;s18;s1s17;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;/rC:;3.8301,-2.366,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;1.2321,-1.866,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.9821,-2.299,0;1.4821,-1.433,0;.933,2.3481,0;.067,2.8481,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;

Duplicates CHEMBL107190_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.sdf

Formula	C₁₈H₃₉N₅O
MW	341.54
InChIKey	QRXYOLQBNNYWCJ-OYSUDCQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.8962
PSA	119.52
MR	103.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.64864
PM7_Total_Energy_ev	-3965.38538
PM7_Electronic_Energy_ev	-33829.76927
PM7_Dipole_Debye	6.6181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	1.399
PM7_COSMO_Area_square_ang	419.68
PM7_COSMO_Volue_cubic_ang	484.34
PM7_Electron_Affinity_ev	-1.399
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	10.332
PM7_Global_Hardness_ev	5.166
PM7_Global_Softness_ev	0.19357336430507163
PM7_Chemical_Potential_ev	-3.767
PM7_Electronigativity_ev	3.767
PM7_Back_Donation_Energy_ev	-1.2915
PM7_Electrophilicity_ev	1.3734309910956253
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-5-guanidino-pentanamide
SMILES	C(=O)(C(CCCN=C(N)N)N)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/f/h22H,20-21H2
InChI_3D	1S/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/t16-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,22,20,21,23,19,24/E:(20,21)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;d2s16;s2;s2;s18;s1s17;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;/rC:;3.8301,-2.366,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;1.2321,-1.866,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.9821,-2.299,0;1.4821,-1.433,0;.933,2.3481,0;.067,2.8481,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;
Duplicates	CHEMBL107190_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p0.sdf